3-(5-bromo-1H-indol-3-yl)-2-acetamidopropanoic acid

• ChemBase ID: 279010
• Molecular Formular: C13H13BrN2O3
• Molecular Mass: 325.15792
• Monoisotopic Mass: 324.01095429
• SMILES: c1(c2c([nH]c1)ccc(c2)Br)CC(C(=O)O)NC(=O)C
• Canonical SMILES: CC(=O)NC(C(=O)O)Cc1c[nH]c2c1cc(Br)cc2
• InChI: InChI=1S/C13H13BrN2O3/c1-7(17)16-12(13(18)19)4-8-6-15-11-3-2-9(14)5-10(8)11/h2-3,5-6,12,15H,4H2,1H3,(H,16,17)(H,18,19)
• InChIKey: IMYCFTBQVUCEKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-bromo-1H-indol-3-yl)-2-acetamidopropanoic acid
• IUPAC Traditional name: 3-(5-bromo-1H-indol-3-yl)-2-acetamidopropanoic acid
• Synonyms: 3-(5-bromo-1H-indol-3-yl)-2-acetamidopropanoic acid

Database IDs

• MDL Number: MFCD09756739
• PubChem SID: 164334920
• PubChem CID: 13876093

CALCULATED PROPERTIES

• Acid pKa: 3.2529497
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.46344164
• LogD (pH = 7.4): -1.6716745
• Log P: 1.7639762
• Molar Refractivity: 73.2694 cm^3
• Polarizability: 29.26677 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 1.841

Product Information

• Purity: 95%